HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.783 | 8.864 | 9.720 | 97.15 | 101.60 | 106.55 | - | - | Download CIF |
| MACE | P-1 (2) | 7.680 | 8.836 | 9.115 | 93.55 | 103.82 | 107.09 | -424.097 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.722 | 8.793 | 9.407 | 96.31 | 100.91 | 106.47 | -53818.690 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.824 | 8.908 | 9.768 | 97.10 | 101.60 | 106.50 | -422.217 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.661 | 8.729 | 8.884 | 93.70 | 101.38 | 105.78 | -424.142 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.698 | 8.827 | 9.361 | 97.28 | 99.23 | 106.03 | -53818.684 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.766 | 8.908 | 9.812 | 99.31 | 99.26 | 104.56 | -422.167 eV | 0.88% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.